(1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride

C25H40Cl2N2O — CID 44626746

About (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride

(1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride (PubChem CID 44626746) has the molecular formula C25H40Cl2N2O and a molecular weight of 455.51 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride.

Molecular Properties

• Compound Name: (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride
• PubChem CID: 44626746
• Molecular Formula: C25H40Cl2N2O
• Molecular Weight: 455.51 g/mol
• Exact Mass: 454.25
• IUPAC Name: (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride
• SMILES: CCCNCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.Cl.Cl
• InChI: InChI=1S/C25H38N2O.2ClH/c1-2-11-26-16-20-13-19-14-23-21-8-3-4-9-25(21,22(19)15-24(20)28)10-12-27(23)17-18-6-5-7-18;;/h13,15,18,21,23,26,28H,2-12,14,16-17H2,1H3;2*1H/t21-,23+,25+;;/m0../s1
• InChIKey: IBNHSOVFRGGSCK-RXKGWPALSA-N
• XLogP: 5.59
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride?

The IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride (CID 44626746) is (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride.

What is the SMILES notation for (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride?

The canonical SMILES for (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride is CCCNCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.Cl.Cl.

What is the InChIKey of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride?

The InChIKey is IBNHSOVFRGGSCK-RXKGWPALSA-N. The full InChI is InChI=1S/C25H38N2O.2ClH/c1-2-11-26-16-20-13-19-14-23-21-8-3-4-9-25(21,22(19)15-24(20)28)10-12-27(23)17-18-6-5-7-18;;/h13,15,18,21,23,26,28H,2-12,14,16-17H2,1H3;2*1H/t21-,23+,25+;;/m0../s1.

What are the key properties of (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride?

(1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride has a molecular weight of 455.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10R)-17-(cyclobutylmethyl)-5-(propylaminomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;dihydrochloride is sourced from PubChem (CID 44626746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).